Materials Data on YbI3O11 by Materials Project

Abstract

YbO11I3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.54 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Yb and two equivalent I atoms. There are one shorter (1.91 Å) and one longer (2.60 Å) O–I bond lengths. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one I atom. The O–I bond length is 1.83 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.87 Å) and one longer (2.39 Å) O–I bond lengths. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.84 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one Yb and one I atom. The O–I bond length is 2.64 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Yb atom. There are three inequivalent I sites. In the first I site, I is bonded in a 6-coordinate geometry to six O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.